4-[(Trifluoromethyl)thio]benzoic acid
Properties
- Molecular formula
- C8H5F3O2S
- Molar mass
- 222.18 g/mol
- Exact mass
- 221.9962 Da
- Melting point
- 160–161 °C
- logP
- 3.00Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation97.9% of notifiers
Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
330-17-6SMILES
O=C(O)c1ccc(SC(F)(F)F)cc1InChIKey
UMOGQQWVQUQTQA-UHFFFAOYSA-NInChI
InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzoic acid, 4-[(trifluoromethyl)thio]-
- Benzoic acid, p-[(trifluoromethyl)thio]-
- 4-Trifluoromethylsulfanylbenzoic acid
- 4-(Trifluoromethylthio)benzoic acid
Work with 4-[(Trifluoromethyl)thio]benzoic acid
Similar compounds
4-(Trifluoromethylthio)benzoyl chloride330-14-359 % similar
Terephthalic acid100-21-056 % similar
4-(Methylthio)benzoic acid13205-48-655 % similar
4-(Trifluoromethyl)benzoic acid455-24-355 % similar
4-(Trifluoromethylthio)phenylacetic acid102582-93-454 % similar
4-[(Trifluoromethyl)thio]benzeneacetic acid243977-23-354 % similar
4-(Trifluoroacetyl)benzoic acid58808-59-653 % similar
2,2-Bis(4-carboxyphenyl)hexafluoropropane1171-47-751 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds